methyl(phenyl)phosphane;bis(4-(5-methyl-2-sulfophenyl)benzoic acid)

C35H33O10PS2 — CID 88618208

IUPACmethyl(phenyl)phosphane;bis(4-(5-methyl-2-sulfophenyl)benzoic acid)
SMILESCPc1ccccc1.Cc1ccc(S(=O)(=O)O)c(-c2ccc(C(=O)O)cc2)c1.Cc1ccc(S(=O)(=O)O)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/2C14H12O5S.C7H9P/c2*1-9-2-7-13(20(17,18)19)12(8-9)10-3-5-11(6-4-10)14(15)16;1-8-7-5-3-2-4-6-7/h2*2-8H,1H3,(H,15,16)(H,17,18,19);2-6,8H,1H3
InChIKeyWDBYVKIUFRSYFW-UHFFFAOYSA-N
MW708.75 g/mol
LogP6.83
Rot. Bonds7

About methyl(phenyl)phosphane;bis(4-(5-methyl-2-sulfophenyl)benzoic acid)

methyl(phenyl)phosphane;bis(4-(5-methyl-2-sulfophenyl)benzoic acid) (PubChem CID 88618208) has the molecular formula C35H33O10PS2 and a molecular weight of 708.75 g/mol. Its IUPAC name is methyl(phenyl)phosphane;bis(4-(5-methyl-2-sulfophenyl)benzoic acid).

Molecular Properties

Compound Namemethyl(phenyl)phosphane;bis(4-(5-methyl-2-sulfophenyl)benzoic acid)
PubChem CID88618208
Molecular FormulaC35H33O10PS2
Molecular Weight708.75 g/mol
Exact Mass708.13
IUPAC Namemethyl(phenyl)phosphane;bis(4-(5-methyl-2-sulfophenyl)benzoic acid)
SMILESCPc1ccccc1.Cc1ccc(S(=O)(=O)O)c(-c2ccc(C(=O)O)cc2)c1.Cc1ccc(S(=O)(=O)O)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/2C14H12O5S.C7H9P/c2*1-9-2-7-13(20(17,18)19)12(8-9)10-3-5-11(6-4-10)14(15)16;1-8-7-5-3-2-4-6-7/h2*2-8H,1H3,(H,15,16)(H,17,18,19);2-6,8H,1H3
InChIKeyWDBYVKIUFRSYFW-UHFFFAOYSA-N
XLogP6.83
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.75
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzenesulfonic acid
CID 175167479
3-(4-methylphenyl)-4-methylsulfonylbenzoic acid
CID 175686540
2-(2-hydroxyphenyl)-4-methylbenzenesulfonic acid
CID 18364680
benzoic acid;4-methylbenzoic acid
CID 71272637
4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]benzoic acid
CID 154692263
4-(6-methylnaphthalen-1-yl)benzoic acid
CID 139920032
azulene-1-sulfonic acid
CID 159727462
anthracene;4-methylbenzoic acid
CID 175030135
4-methylbenzoic acid;3-methylphenol
CID 159152247
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327

Frequently Asked Questions

What is the IUPAC name of methyl(phenyl)phosphane;bis(4-(5-methyl-2-sulfophenyl)benzoic acid)?
The IUPAC name of methyl(phenyl)phosphane;bis(4-(5-methyl-2-sulfophenyl)benzoic acid) (CID 88618208) is methyl(phenyl)phosphane;bis(4-(5-methyl-2-sulfophenyl)benzoic acid).
What is the SMILES notation for methyl(phenyl)phosphane;bis(4-(5-methyl-2-sulfophenyl)benzoic acid)?
The canonical SMILES for methyl(phenyl)phosphane;bis(4-(5-methyl-2-sulfophenyl)benzoic acid) is CPc1ccccc1.Cc1ccc(S(=O)(=O)O)c(-c2ccc(C(=O)O)cc2)c1.Cc1ccc(S(=O)(=O)O)c(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of methyl(phenyl)phosphane;bis(4-(5-methyl-2-sulfophenyl)benzoic acid)?
The InChIKey is WDBYVKIUFRSYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12O5S.C7H9P/c2*1-9-2-7-13(20(17,18)19)12(8-9)10-3-5-11(6-4-10)14(15)16;1-8-7-5-3-2-4-6-7/h2*2-8H,1H3,(H,15,16)(H,17,18,19);2-6,8H,1H3.
What are the key properties of methyl(phenyl)phosphane;bis(4-(5-methyl-2-sulfophenyl)benzoic acid)?
methyl(phenyl)phosphane;bis(4-(5-methyl-2-sulfophenyl)benzoic acid) has a molecular weight of 708.75 g/mol, XLogP of 6.83, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(phenyl)phosphane;bis(4-(5-methyl-2-sulfophenyl)benzoic acid) is sourced from PubChem (CID 88618208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).